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CHEBI:216712 - 3,7-diketocephalosporin P1

ChEBI IDCHEBI:216712
ChEBI Name3,7-diketocephalosporin P1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44O7
Net Charge0
Average Mass528.686
Monoisotopic Mass528.30870
SMILESCC(=O)O[C@H]1C[C@@]2(C)C(CCC3[C@@]4(C)CCC(=O)[C@@H](C)C4[C@H](O)C(=O)[C@@]32C)C1=C(CCC=C(C)C)C(=O)O
InChIInChI=1S/C31H44O7/c1-16(2)9-8-10-19(28(36)37)24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(34)27(35)31(23,7)30(20,6)15-22(24)38-18(4)32/h9,17,20,22-23,25-26,34H,8,10-15H2,1-7H3,(H,36,37)/t17-,20?,22+,23?,25?,26+,29-,30+,31-/m1/s1
InChIKeyUBJNORSUSWIGIG-CHXIOFPISA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (30231470)
ChEBI Ontology
Outgoing Relation(s)
3,7-diketocephalosporin P1 (CHEBI:216712) is a steroid ester (CHEBI:47880)
IUPAC Name 
2-[(4S,6S,8S,10R,14S,16S)-16-acetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxo-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid